9548609
  -OEChem-05072414493D

 59 58  0     1  0  0  0  0  0999 V2000
   -1.1078    3.2539    0.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    2.7775   -2.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    2.9495   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -4.7735   -1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -2.7512   -1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    1.8911    0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2145    1.8670   -1.1221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5992    1.0264    1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -1.3632    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -0.0615   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -1.2602    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    0.8112    2.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465   -0.2183   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -0.2066    2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    2.2046   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    1.6463   -1.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2373    1.3774   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    0.6058   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131    1.0795   -1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694   -1.8790    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    0.5607    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.0363    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -0.5462    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -3.3882   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -3.5665   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095    1.6468   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    0.8625   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    1.5139    1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    0.0732    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -2.1634   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727   -1.6684    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    0.2131   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    0.7551    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -1.1235    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -2.2260    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    1.5361    3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -0.5279    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139   -1.0056   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -0.2846    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    3.1676   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    1.6045   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    0.8626   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -0.3603   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    0.4382   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -2.0607    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -2.6563    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180    1.4037   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1985    0.9443   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905    1.8785   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    3.3136    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    1.4815    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -1.9316    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.2443   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    2.6754   -2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -0.4841    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -4.1939    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -3.4869   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    3.0693   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -4.9114   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 50  1  0  0  0  0
  2  7  1  0  0  0  0
  2 54  1  0  0  0  0
  3 16  1  0  0  0  0
  3 58  1  0  0  0  0
  4 25  1  0  0  0  0
  4 59  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548609

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
175
9
144
82
201
59
157
66
34
76
28
133
123
80
57
53
1
77
41
55
200
88
131
184
43
15
118
36
126
97
125
127
142
98
182
47
113
95
26
29
148
92
69
115
140
63
143
3
159
39
138
191
13
152
50
185
187
11
96
161
17
94
186
44
149
42
102
171
169
116
56
114
176
120
90
154
40
93
60
78
174
83
121
132
54
192
117
167
135
61
74
130
198
32
128
153
137
177
173
86
111
67
72
79
23
100
8
168
109
107
170
22
150
65
190
31
165
37
30
51
89
87
58
105
129
20
163
166
14
33
162
197
179
181
21
99
48
19
103
155
124
145
4
146
62
45
183
6
134
7
81
172
68
151
70
110
101
108
180
91
52
49
24
141
158
199
84
194
119
189
18
106
160
25
16
156
75
85
73
71
147
64
195
5
122
193
196
38
10
35
46
164
178
188
27
12
139
112
104
136

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
11 0.14
12 -0.29
14 -0.29
15 -0.29
16 0.42
17 -0.29
18 0.14
2 -0.68
20 0.14
21 -0.29
23 -0.29
24 0.06
25 0.66
3 -0.68
36 0.15
39 0.15
4 -0.65
40 0.15
44 0.15
5 -0.57
50 0.4
51 0.15
54 0.4
55 0.15
58 0.4
59 0.5
6 0.28
7 0.42
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 20 22 23 24 hydrophobe
5 9 10 11 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0091B34100000002

> <PUBCHEM_MMFF94_ENERGY>
19.7592

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.964

> <PUBCHEM_SHAPE_FINGERPRINT>
11112662 9 16558457681970984854
14117953 113 18338510846495834966
14251757 17 17314211311934032037
14840074 17 18335995266901788784
15003188 3 17397275927851987968
15183329 4 18186796985764697205
20715895 44 18042112181750523625
21285901 2 18187638043171099685
21315764 371 17846777446442299755
3459 83 18188486879275724873
35225 105 17560796671502938838
392239 28 11095890410466814573
445580 13 18336266824740938597
445580 8 18337387253197387554
6287921 2 18057063331827402402

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
9.92
4.71
2.15
11
3.86
0.69
-2.1
-1.01
-3.06
-3.1
0.57
0.15
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
922.867

> <PUBCHEM_SHAPE_VOLUME>
296

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$